(3S,3aS,4S,4aR,5S,9aR)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one

C22H33NO5 — CID 7004570

IUPAC(3S,3aS,4S,4aR,5S,9aR)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESC[C@H]1CCC=C2C[C@H]3OC(=O)[C@H](CN4CCC5(CC4)OCCO5)[C@H]3[C@H](O)[C@@]21C
InChIInChI=1S/C22H33NO5/c1-14-4-3-5-15-12-17-18(19(24)21(14,15)2)16(20(25)28-17)13-23-8-6-22(7-9-23)26-10-11-27-22/h5,14,16-19,24H,3-4,6-13H2,1-2H3/t14-,16+,17+,18+,19-,21+/m0/s1
InChIKeyNIQPEHCERNDLQS-AHBSSGKESA-N
MW391.51 g/mol
LogP2.11
Rot. Bonds2

About (3S,3aS,4S,4aR,5S,9aR)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one

(3S,3aS,4S,4aR,5S,9aR)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 7004570) has the molecular formula C22H33NO5 and a molecular weight of 391.51 g/mol. Its IUPAC name is (3S,3aS,4S,4aR,5S,9aR)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3S,3aS,4S,4aR,5S,9aR)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
PubChem CID7004570
Molecular FormulaC22H33NO5
Molecular Weight391.51 g/mol
Exact Mass391.24
IUPAC Name(3S,3aS,4S,4aR,5S,9aR)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESC[C@H]1CCC=C2C[C@H]3OC(=O)[C@H](CN4CCC5(CC4)OCCO5)[C@H]3[C@H](O)[C@@]21C
InChIInChI=1S/C22H33NO5/c1-14-4-3-5-15-12-17-18(19(24)21(14,15)2)16(20(25)28-17)13-23-8-6-22(7-9-23)26-10-11-27-22/h5,14,16-19,24H,3-4,6-13H2,1-2H3/t14-,16+,17+,18+,19-,21+/m0/s1
InChIKeyNIQPEHCERNDLQS-AHBSSGKESA-N
XLogP2.11
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,3aS,4S,4aR,5S,9aR)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,4S,4aR,5S,9aR)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of (3S,3aS,4S,4aR,5S,9aR)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one (CID 7004570) is (3S,3aS,4S,4aR,5S,9aR)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for (3S,3aS,4S,4aR,5S,9aR)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for (3S,3aS,4S,4aR,5S,9aR)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one is C[C@H]1CCC=C2C[C@H]3OC(=O)[C@H](CN4CCC5(CC4)OCCO5)[C@H]3[C@H](O)[C@@]21C.
What is the InChIKey of (3S,3aS,4S,4aR,5S,9aR)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is NIQPEHCERNDLQS-AHBSSGKESA-N. The full InChI is InChI=1S/C22H33NO5/c1-14-4-3-5-15-12-17-18(19(24)21(14,15)2)16(20(25)28-17)13-23-8-6-22(7-9-23)26-10-11-27-22/h5,14,16-19,24H,3-4,6-13H2,1-2H3/t14-,16+,17+,18+,19-,21+/m0/s1.
What are the key properties of (3S,3aS,4S,4aR,5S,9aR)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
(3S,3aS,4S,4aR,5S,9aR)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 391.51 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,4S,4aR,5S,9aR)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 7004570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).